162244
  -OEChem-03272014433D

 36 39  0     0  0  0  0  0  0999 V2000
   -1.0714    4.4666    0.8589 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7382    0.8394   -0.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -0.5893    0.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   -1.8222    1.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273   -2.6543    0.3338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -2.0266   -0.5314 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    0.5903    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    0.5580    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -1.7817    0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -0.6968    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509   -1.9562    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726   -0.7900   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    1.8250   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745    1.7716    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848   -0.6722   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    0.1531   -1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917    3.0186    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288    2.9924    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    0.1625   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862   -1.4848    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954    0.1854   -1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546   -1.4620   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092   -0.6268   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297   -2.9600    2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -1.2548    2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    1.9455   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100    1.7740    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464   -0.4047   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    0.8585   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    3.9634   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536    0.7763   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.1361    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914    0.8282   -2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448   -2.0929    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8963   -0.6104   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046    0.1800   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 36  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00112

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZURUZYHEEMDQBU-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OCC1=NN=C2CN=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3N12

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2

> <INCHI_KEY>
ZURUZYHEEMDQBU-UHFFFAOYSA-N

> <FORMULA>
C17H13ClN4O

> <MOLECULAR_WEIGHT>
324.764

> <EXACT_MASS>
324.077788765

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.430332375508454

> <JCHEM_AVERAGE_POLARIZABILITY>
33.22565265123442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methanol

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
2.2059043776666662

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.292001371060856

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.65199258888755

> <JCHEM_PKA_STRONGEST_BASIC>
4.905390422487595

> <JCHEM_POLAR_SURFACE_AREA>
63.3

> <JCHEM_REFRACTIVITY>
100.58120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5α-dihydronorethisterone

> <JCHEM_VEBER_RULE>
0

$$$$